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Cs2Cd6Hg

Alexandria ALEX

Alex-ID: agm097259259 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cs2Cd6Hg
Alex-ID
agm097259259
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
318.07
ų
Cell a
5.6367
Å
Cell b
5.6367
Å
Cell c
10.0109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cd6Hg
Cs
2.00 · 22.2%
Cd
6.00 · 66.7%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1617
eV/atom
Formation energy
0.0638
eV/atom
Corrected total energy
-7.0410
eV
Raw total energy
-7.0410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
5.4656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6318_spg47

Decomposition

CsCd11 Cs3Cd8 CsHg

Computed at

2025-04-06 19:20:52

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097259259).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm097259259
data_agm097259259
_cell_length_a     5.63673
_cell_length_b     5.63673
_cell_length_c     10.01094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.07442
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.50000 0.50000 0.75244 1.00000
  Cs2 Cs 0.50000 0.50000 0.24756 1.00000
  Cd1 Cd 0.00000 0.00000 0.66360 1.00000
  Cd2 Cd 0.00000 0.00000 0.33640 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000
  Cd5 Cd 0.00000 0.50000 0.00000 1.00000
  Cd6 Cd 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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